(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid

C16H18FN3O4 — CID 59441308

IUPAC(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](NC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-9(21)20-7-11(5-14(20)15(22)23)18-16(24)19-6-10-3-2-4-13(17)12(10)8-19/h2-4,11,14H,5-8H2,1H3,(H,18,24)(H,22,23)/t11-,14+/m1/s1
InChIKeyUTHIEPMNUGRKSB-RISCZKNCSA-N
MW335.34 g/mol
LogP0.92
Rot. Bonds2

About (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 59441308) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID59441308
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](NC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-9(21)20-7-11(5-14(20)15(22)23)18-16(24)19-6-10-3-2-4-13(17)12(10)8-19/h2-4,11,14H,5-8H2,1H3,(H,18,24)(H,22,23)/t11-,14+/m1/s1
InChIKeyUTHIEPMNUGRKSB-RISCZKNCSA-N
XLogP0.92
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037629
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
ethane;4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037628
N-(2-aminophenyl)-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 89157968
(4R)-1-acetyl-4-[[2-(2,4-dichlorophenyl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 171546092
N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 71129911
(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
CID 57315166
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
(2S,4R)-1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107842979

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid (CID 59441308) is (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](NC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is UTHIEPMNUGRKSB-RISCZKNCSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-9(21)20-7-11(5-14(20)15(22)23)18-16(24)19-6-10-3-2-4-13(17)12(10)8-19/h2-4,11,14H,5-8H2,1H3,(H,18,24)(H,22,23)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).